5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C18H18FN7O3 — CID 130299456

IUPAC5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(F)cc(OCC(O)CN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C18H18FN7O3/c1-28-14-2-10(19)3-15(29-9-12(27)6-21)18(14)13-4-16(26-25-13)24-17-8-22-11(5-20)7-23-17/h2-4,7-8,12,27H,6,9,21H2,1H3,(H2,23,24,25,26)
InChIKeyCOQCIOGZWWPRQW-UHFFFAOYSA-N
MW399.39 g/mol
LogP1.33
Rot. Bonds8

About 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 130299456) has the molecular formula C18H18FN7O3 and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID130299456
Molecular FormulaC18H18FN7O3
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(F)cc(OCC(O)CN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C18H18FN7O3/c1-28-14-2-10(19)3-15(29-9-12(27)6-21)18(14)13-4-16(26-25-13)24-17-8-22-11(5-20)7-23-17/h2-4,7-8,12,27H,6,9,21H2,1H3,(H2,23,24,25,26)
InChIKeyCOQCIOGZWWPRQW-UHFFFAOYSA-N
XLogP1.33
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 130299456) is 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(F)cc(OCC(O)CN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is COQCIOGZWWPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O3/c1-28-14-2-10(19)3-15(29-9-12(27)6-21)18(14)13-4-16(26-25-13)24-17-8-22-11(5-20)7-23-17/h2-4,7-8,12,27H,6,9,21H2,1H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 399.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 130299456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).